loos/seniority
2
0
Fork 0
Code Issues Pull Requests Projects Releases Wiki Activity

TOC

Browse Source
This commit is contained in:
kossoski 2022-03-11 16:24:01 +01:00
parent bcc3e7dd1e
commit 0f4c5802a3
4 changed files with 129 additions and 13 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

110
F2_cc-pvdz/plot_pes_hCI.gnu Normal file
View File

@ -0,0 +1,110 @@
#!/bin/gnuplot
#set terminal pngcairo size 600,600 enhanced font 'Verdana,10'
#set output 'plot_pes.png'
#set terminal postscript eps size 5.3,3.0 enhanced color \
set terminal postscript eps size 5.3,5.3 enhanced color \
font 'Helvetica,44' linewidth 2
set output 'plot_pes_hCI.eps'
set encoding iso_8859_1
###################################################################################
###################################################################################
# SYSTEM DEPENDENT PART:
set xrange[0.95:8.0]
xmin=0.95
xmax=8.0
# VIEW 1:
#set yrange[-199.11:-198.90]
# VIEW 2:
set yrange[-199.15:-198.3]
ymin=-199.11
ymax=-198.6
###################################################################################
###################################################################################
unset xtics
unset ytics
set format x ""
set format y ""
# get the relation of x- and y-range
dx = xmax-xmin
dy = ymax-ymin
s1 = dx/dy
# get ratio of axes
#s2 = 3.0/5.3
s2 = 5.3/5.3*2
# helper function for getting the rotation angle of the labels in degree
deg(x) = x/pi*180.0
r(x) = deg(atan(s1*s2*x))
# function for fitting
f(x) = a*x+b
if (!exists("MP_LEFT")) MP_LEFT = 0.09
if (!exists("MP_RIGHT")) MP_RIGHT = 0.97
if (!exists("MP_BOTTOM")) MP_BOTTOM = 0.09
if (!exists("MP_TOP")) MP_TOP = 0.97
if (!exists("MP_xGAP")) MP_xGAP = 0.05
if (!exists("MP_yGAP")) MP_yGAP = 0.08
set multiplot layout 1,1 rowsfirst \
margins screen MP_LEFT, MP_RIGHT, MP_BOTTOM, MP_TOP spacing screen MP_xGAP, MP_yGAP
set style line 1 dt 1 lw 5 linecolor rgb "gray60"
set style line 2 dt 1 lw 5 linecolor rgb "black"
set style line 3 dt 1 lw 5 linecolor rgb "light-red"
set style line 4 dt 1 lw 5 linecolor rgb "sea-green"
set style line 5 dt 2 lw 5 linecolor rgb "sea-green"
set style line 6 dt 1 lw 5 linecolor rgb "orange"
set style line 7 dt 2 lw 5 linecolor rgb "orange"
set style line 8 dt 1 lw 5 linecolor rgb "medium-blue"
#set xlabel "Distance ({\305})"
#set ylabel 'Energy (Hartree)'
set xlabel "Distance"
set ylabel 'Energy'
###################################################################################
###################################################################################
# SYSTEM DEPENDENT PART:
a=0
#fit [7.5:8.0] [*:*] f(x) 'pes_rhf.dat' u 1:($2) via a,b
set label 1 'RHF' at 7.0,-198.364 rotate by r(a) center tc ls 1 #font 'Verdana,20'
#fit [3.0:5.0] [*:*] f(x) 'pes_s0.dat' u 1:($2) via a,b
#set label 31 'sCI0' at 3.0,-198.771 rotate by r(a) center tc ls 8 #font 'Verdana,20'
#fit [3.0:5.0] [*:*] f(x) 'pes_s2.dat' u 1:($2) via a,b
#set label 32 'sCI2' at 3.0,-198.796 rotate by r(a) center tc ls 8 #font 'Verdana,20'
#fit [3.0:5.0] [*:*] f(x) 'pes_s4.dat' u 1:($2) via a,b
#set label 33 'sCI4' at 3.0,-199.033 rotate by r(a) center tc ls 8 #font 'Verdana,20'
#fit [6.0:6.0] [*:*] f(x) 'pes_CISD.dat' u 1:($2) via a,b
#set label 2 'CISD' at 5.0,-198.906 rotate by r(a) center tc ls 3 #font 'Verdana,20'
#fit [4.0:6.0] [*:*] f(x) 'pes_CISDT.dat' u 1:($2) via a,b
#set label 3 'CISDT' at 5.0,-198.946 rotate by r(a) center tc ls 3 #font 'Verdana,20'
#fit [6.0:8.0] [*:*] f(x) 'pes_CIo1.dat' u 1:($2) via a,b
set label 11 'hCI1' at 7.0,-198.720 rotate by r(a) center tc ls 4 #font 'Verdana,20'
#fit [6.0:8.0] [*:*] f(x) 'pes_CIo2.dat' u 1:($2) via a,b
set label 12 'hCI2' at 7.0,-198.900 rotate by r(a) center tc ls 4 #font 'Verdana,20'
#fit [6.0:8.0] [*:*] f(x) 'pes_CIo3.dat' u 1:($2) via a,b
set label 13 'hCI3' at 7.0,-199.015 rotate by r(a) center tc ls 4 #font 'Verdana,20'
#fit [6.0:8.0] [*:*] f(x) 'pes_fci.dat' u 1:($2) via a,b
set label 20 'FCI' at 7.0,-199.090 rotate by r(a) center tc ls 2 #font 'Verdana,20'
plot 'pes_rhf.dat' w l ls 1 notitle, \
'pes_CIo1.dat' w l ls 4 notitle, \
'pes_CIo2.dat' w l ls 4 notitle, \
'pes_CIo3.dat' w l ls 4 notitle, \
'pes_fci.dat' w l ls 2 notitle
# 'pes_CIo1.5.dat' w l ls 5 notitle, \
# 'pes_CIo2.5.dat' w l ls 5 notitle, \
# 'pes_CISD.dat' w l ls 3 notitle, \
# 'pes_CISDT.dat' w l ls 3 notitle, \
# 'pes_CISDTQ.dat' w l ls 3 notitle, \
# 'pes_s0.dat' w l ls 8 notitle, \
# 'pes_s2.dat' w l ls 8 notitle, \
# 'pes_s4.dat' w l ls 8 notitle, \

5
F2_cc-pvdz/plot_pes_hCI.sh Executable file
View File

@ -0,0 +1,5 @@
#!/bin/bash
gnuplot plot_pes_hCI.gnu
epspdf plot_pes_hCI.eps
okular plot_pes_hCI.pdf

BIN
Manuscript/TOC.pdf
View File

Binary file not shown.

27
Manuscript/TOC/TOC.tex
View File

@ -2,24 +2,25 @@
\usepackage{smartdiagram,bm,physics,tcolorbox}
\usepackage{tgchorus}
\usepackage[T1]{fontenc}
\usepackage[version=4]{mhchem}
\begin{document}
\begin{minipage}{\textwidth}
\centering
%\begin{tcolorbox}[boxrule=1mm,width=0.3\textwidth,colback=green!40]
%{\Large \bf Hierarchy CI}
%\end{tcolorbox}
\begin{tcolorbox}[boxrule=1mm,width=0.70\textwidth,colback=green!20]
{\Large {\bf Hierarchy configuration interaction (hCI)}}
\end{tcolorbox}
\smartdiagramset{
circular distance=3.75cm,
font=\Large,
text width=4.2cm,
set color list={red!40,blue!40,green!40}}
\smartdiagram[circular diagram:clockwise]{
font=\large,
text width=5.5cm,
set color list={green!10,green!10}}
\smartdiagramset{module x sep = 6.2, back arrow disabled = true, uniform arrow color = true, arrow color = white}
\smartdiagram[flow diagram:horizontal]{
Excitation degree $e$\\
\includegraphics[width=\textwidth]{table_exc_full},
Seniority number $s$\\
\includegraphics[width=\textwidth]{table_sen_full},
Hierarchy parameter $h = \frac{e + s/2}{2}$ \\
\includegraphics[width=\textwidth]{table_hCI}
Seniority number $s$\\
Hierarchy parameter $h = \frac{e + s/2}{2}$ \\
\includegraphics[width=1.0\textwidth]{table_hCI},
Dissociation of \ce{F2} \\
\includegraphics[width=1.0\textwidth]{plot_pes_hCI.pdf}
}
\end{minipage}
\end{document}